Sodium taurodeoxycholate

Catalog	DGS1180956
CAS	1180-95-6
Structure
Synonyms	2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid, monosodium salt
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Molecular Weight	522.69
Molecular Formula	C26H44NNaO6S
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
InChI Key	YXHRQQJFKOHLAP-FVCKGWAHSA-M
Melting Point	168 °C (dec.) (lit.)
Purity	≥97%
Appearance	White to off-white solid
Storage	Solid
Complexity	864
EC Number	214-652-0
Exact Mass	521.27870358
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
MDL Number	MFCD00003671
Monoisotopic Mass	521.27870358
Rotatable Bond Count	7
Shipping	Gel pack
Storage Conditions	-20 ºC
Topological Polar Surface Area	135 Ų